4-hydroxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 588088
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C17H19N7O3/c1-10-4-19-13(11(2)15(10)27-3)6-21-16(25)12-5-20-14(23-17(12)26)7-24-9-18-8-22-24/h4-5,8-9H,6-7H2,1-3H3,(H,21,25)(H,20,23,26)
• InChIKey: QWUWEUONVFDQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.772688
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.31524256
• LogD (pH = 7.4): 1.2318873
• Log P: 1.2906873
• 摩尔折射率: 109.6717 cm^3
• 极化性: 35.958817 Å^3
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.43
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 6